3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 70 0 1 0 0 0 0 0999 V2000
1.1353 -4.7760 2.2956 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5737 -3.6956 -0.8490 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9919 4.7248 3.5545 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7897 1.5042 -5.3646 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4612 1.9724 -0.3350 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0125 -1.0173 0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2407 -1.6584 0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1312 -3.0496 0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1735 -1.7130 0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9711 0.4072 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3785 -3.8320 1.2470 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2830 -2.9950 0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0971 -3.6906 1.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4994 -0.9736 0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9767 1.5460 0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9262 0.6795 -1.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8867 -4.5910 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1318 -0.3003 1.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0765 -0.9889 -0.9895 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0028 2.4897 0.8403 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0446 1.6708 1.8272 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8842 2.0583 -1.8462 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9190 -0.4021 -2.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4471 -1.0691 0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0075 3.5584 1.7366 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0399 2.7395 2.7237 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3411 0.3576 1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2858 -0.3310 -1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8398 2.3470 -3.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8742 -0.1477 -3.6714 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9861 3.6833 2.6783 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9180 0.3422 -0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8312 1.2554 -4.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5121 -0.5300 0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7803 0.1118 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6162 -0.2503 -0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1812 1.0996 1.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8530 0.3753 -1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4180 1.7253 0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2539 1.3631 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1758 -3.1852 1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2309 -3.5130 1.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1631 -4.7352 1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5875 -5.3774 0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0684 -5.0669 -0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6956 -0.2784 2.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6082 -1.5206 -1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8277 2.4036 0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8514 0.9569 1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7882 2.9134 -1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9417 -1.4466 -2.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8480 -4.2800 3.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8162 4.2831 1.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8363 2.8297 3.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8329 0.8825 1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7366 -0.3455 -2.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7720 3.3687 -3.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8658 -0.9454 -4.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8597 0.8543 -0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8843 -4.2141 -1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7728 5.2781 3.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3176 -1.0186 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5413 1.3928 1.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 0.0887 -1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7188 2.4931 1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5751 2.6279 0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 52 1 0 0 0 0
2 17 1 0 0 0 0
2 60 1 0 0 0 0
3 31 1 0 0 0 0
3 61 1 0 0 0 0
4 33 2 0 0 0 0
5 40 1 0 0 0 0
5 66 1 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 24 1 0 0 0 0
10 15 1 0 0 0 0
10 16 2 0 0 0 0
11 17 1 0 0 0 0
11 41 1 0 0 0 0
12 13 2 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 22 1 0 0 0 0
16 23 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 27 1 0 0 0 0
18 46 1 0 0 0 0
19 28 2 0 0 0 0
19 47 1 0 0 0 0
20 25 1 0 0 0 0
20 48 1 0 0 0 0
21 26 2 0 0 0 0
21 49 1 0 0 0 0
22 29 2 0 0 0 0
22 50 1 0 0 0 0
23 30 2 0 0 0 0
23 51 1 0 0 0 0
24 34 3 0 0 0 0
25 31 2 0 0 0 0
25 53 1 0 0 0 0
26 31 1 0 0 0 0
26 54 1 0 0 0 0
27 32 2 0 0 0 0
27 55 1 0 0 0 0
28 32 1 0 0 0 0
28 56 1 0 0 0 0
29 33 1 0 0 0 0
29 57 1 0 0 0 0
30 33 1 0 0 0 0
30 58 1 0 0 0 0
32 59 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
36 62 1 0 0 0 0
37 39 2 0 0 0 0
37 63 1 0 0 0 0
38 40 2 0 0 0 0
38 64 1 0 0 0 0
39 40 1 0 0 0 0
39 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[3-(1,2-dihydroxyethyl)-2-[2-(4-hydroxyphenyl)ethynyl]-6-phenylphenyl]-(4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one
4.2 InChl
InChI=1S/C35H26O5/c36-22-33(40)31-21-20-30(24-4-2-1-3-5-24)35(32(31)19-8-23-6-13-27(37)14-7-23)34(25-9-15-28(38)16-10-25)26-11-17-29(39)18-12-26/h1-7,9-18,20-21,33,36-38,40H,22H2
4.3 InChlKey
KPOWORYKUBLZAA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=C(C(=C(C=C2)C(CO)O)C#CC3=CC=C(C=C3)O)C(=C4C=CC(=O)C=C4)C5=CC=C(C=C5)O
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
